Mg6Si5
Traditional Materials TRAMP-ID: mp-1073926 · Space group: Pm (#6)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073926
Elements
2
Sites
22
Density
2.2742
g/cm³
Volume
418.02
ų
Cell a
4.0001
Å
Cell b
6.7833
Å
Cell c
15.4893
Å
α Angle
84.04
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.74 | 15.4057 | 41.5 | (0,0,1) |
| 11.49 | 7.7028 | 28.1 | (0,0,2) |
| 13.12 | 6.7467 | 7.0 | (0,1,0) |
| 13.77 | 6.4301 | 2.7 | (0,1,1) |
| 16.54 | 5.3583 | 4.7 | (0,1,2) |
| 20.62 | 4.3073 | 1.2 | (0,1,3) |
| 22.22 | 4.0001 | 6.5 | (1,0,0) |
| 22.83 | 3.8960 | 1.9 | (0,1,-3) |
| 22.97 | 3.8718 | 7.7 | (1,0,1) |
| 23.09 | 3.8514 | 2.2 | (0,0,4) |
| 25.41 | 3.5051 | 1.6 | (0,1,4) |
| 26.24 | 3.3965 | 1.4 | (1,1,1) |
| 26.42 | 3.3734 | 1.6 | (0,2,0) |
| 27.65 | 3.2261 | 1.5 | (0,2,-1) |
| 27.75 | 3.2151 | 2.5 | (0,2,2) |
| 28.98 | 3.0815 | 1.9 | (1,1,-2) |
| 28.98 | 3.0811 | 2.4 | (0,0,5) |
| 30.50 | 2.9311 | 1.8 | (1,1,3) |
| 32.27 | 2.7745 | 9.5 | (1,0,4) |
| 33.19 | 2.6989 | 1.8 | (0,1,-5) |
| 33.26 | 2.6941 | 2.4 | (0,2,-3) |
| 33.45 | 2.6791 | 3.3 | (0,2,4) |
| 34.01 | 2.6362 | 37.5 | (1,1,4) |
| 34.79 | 2.5788 | 19.9 | (1,2,0) |
Energy Properties
Formation Energy/atom
0.13108
eV/atom
Energy/atom
-3.22432
eV/atom
Energy above Hull
0.2199
eV/atom
Uncorrected Energy
-3.2566
eV/atom
Volume/atom
19.00
ų
c/a Ratio
3.8722
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.705
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073926
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073926, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg6Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00013800
_cell_length_b 6.78333500
_cell_length_c 15.48929151
_cell_angle_alpha 84.04380884
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 418.02178469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.97776400 0.02822200 1.0
Mg Mg1 1 0.00000000 0.43587400 0.49336000 1.0
Mg Mg2 1 0.50000000 0.65431300 0.35022000 1.0
Mg Mg3 1 0.50000000 0.23692800 0.63961700 1.0
Mg Mg4 1 0.50000000 0.55952100 0.79905600 1.0
Mg Mg5 1 0.00000000 0.70573500 0.16023800 1.0
Mg Mg6 1 0.50000000 0.14190700 0.42484500 1.0
Mg Mg7 1 0.50000000 0.73893000 0.57957600 1.0
Mg Mg8 1 0.00000000 0.77649800 0.91615300 1.0
Mg Mg9 1 0.00000000 0.21695200 0.12801900 1.0
Mg Mg10 1 0.50000000 0.51371700 0.02998000 1.0
Mg Mg11 1 0.00000000 0.28169500 0.93286000 1.0
Si Si12 1 0.00000000 0.04202700 0.56173300 1.0
Si Si13 1 0.00000000 0.82986700 0.44854300 1.0
Si Si14 1 0.50000000 0.97959700 0.21437700 1.0
Si Si15 1 0.50000000 0.99772800 0.80912800 1.0
Si Si16 1 0.00000000 0.52571600 0.66980200 1.0
Si Si17 1 0.00000000 0.37077500 0.31004200 1.0
Si Si18 1 0.50000000 0.40088300 0.21198200 1.0
Si Si19 1 0.00000000 0.86972100 0.72177900 1.0
Si Si20 1 0.00000000 0.23591800 0.76974300 1.0
Si Si21 1 0.00000000 0.00431400 0.30430400 1.0
